Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36824
- Core Entity Id
- 44128
- Source Entity Count
- 1
- Preferred Name
- Wulignan a2
- Name En
- Pubchem Id
- 13844292
- Smiles Canonical
- CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)O)OC)C
- Molecular Formula
- C20H22O5
- Molecular Weight
- 342.3910
- Inchikey
- WFNWOPFVZGRWFA-XCJKDKRRSA-N
- Inchi
- InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11-,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7154
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wulignan A2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wulignan a2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wulignan a2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
一耕五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI GENG WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Henry Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
117047-77-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
117047-77-5
Role
alias
Source
HERB_v2
Preferred
No
Name
wulignana2
Role
alias
Source
HERB_v2
Preferred
No
Name
wulignana2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4,4',5-tetrahydroxy-2,7'-cyclolignan-7-one; (7's,8r,8's)-form,3',5-di-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
一耕五味子YI GENG WU WEI ZIHenry Magnoliavine117047-77-5wulignana23',4,4',5-tetrahydroxy-2,7'-cyclolignan-7-one; (7's,8r,8's)-form,3',5-di-me ether
Cross References
Trusted external identifiers retained for this final record.
Cas
117047-77-5
Herb
HBIN048404HBIN007224
Tcmid
22722
Tcm Id
8351
Pub Chem
13844292
Tcmbank
TCMBANKIN038639TCMBANKIN022153
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O5/c1-10-11(2)20(23)14-9-18(25-4)16(22)8-13(14)19(10)12-5-6-15(21)17(7-12)24-3/h5-11,19,21-22H,1-4H3/t10-,11-,19-/m1/s1
Mol Wt
342.3910000000001
Mol Log P
3.715400000000003
In Ch Ikey
WFNWOPFVZGRWFA-XCJKDKRRSA-N
Tcm Name
一耕五味子
Tcm Name2
YI GENG WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/22738.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Henry Magnoliavine
Drug Likeness
0.889
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H](C(=O)C2=CC(=C(C=C2[C@H]1C3=CC(=C(C=C3)O)OC)O)OC)C
Canonical Smiles
CC1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C=C3)O)OC)O)OC)C
Herb Alias Names
117047-77-5wulignana2
Molecular Weight
342.4 g/mol
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
3